HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 4.668 | 15.590 | 15.769 | 83.76 | 89.36 | 86.42 | - | - | Download CIF |
| MACE | P-1 (2) | 4.668 | 15.625 | 15.667 | 95.90 | 90.05 | 92.78 | -800.578 eV | 1.93% | Download CIF |
| MACE-OFF | P-1 (2) | 4.606 | 15.389 | 15.576 | 83.53 | 89.36 | 86.88 | -75211.849 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 4.674 | 15.609 | 15.807 | 83.80 | 89.43 | 86.47 | -798.473 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.633 | 15.475 | 15.650 | 91.82 | 92.74 | 90.82 | -800.523 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.439 | 15.221 | 15.723 | 85.65 | 89.91 | 89.37 | -75211.852 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.591 | 15.576 | 16.015 | 92.20 | 90.25 | 93.60 | -798.356 eV | 2.08% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.